Vibrational Frequencies calculated at HF/3-21G*
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A' |
914 |
825 |
34.26 |
3.05 |
0.21 |
0.35 |
| 2 |
A' |
625 |
564 |
12.34 |
11.12 |
0.74 |
0.85 |
| 3 |
A' |
375 |
339 |
17.93 |
6.40 |
0.67 |
0.80 |
Unscaled Zero Point Vibrational Energy (zpe) 957.3 cm
-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 864.1 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
S |
0.650 |
|
|
|
| 2 |
N |
-0.251 |
|
|
|
| 3 |
O |
-0.399 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
0.352 |
1.523 |
0.000 |
1.563 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-26.989 |
0.380 |
0.000 |
| y |
0.380 |
-23.357 |
0.000 |
| z |
0.000 |
0.000 |
-22.550 |
|
| Traceless |
| | x | y | z |
| x |
-4.035 |
0.380 |
0.000 |
| y |
0.380 |
1.413 |
0.000 |
| z |
0.000 |
0.000 |
2.622 |
|
| Polar |
| 3z2-r2 | 5.245 |
| x2-y2 | -3.632 |
| xy | 0.380 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
4.517 |
0.312 |
0.000 |
| y |
0.312 |
2.804 |
0.000 |
| z |
0.000 |
0.000 |
1.904 |
<r2> (average value of r
2) Å
2
| <r2> |
47.062 |
| (<r2>)1/2 |
6.860 |